MMsINC Database Search


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MMsINC code: MMs01502291

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C18H21ClN2O3S2/c1-4-21(5-2)26(23,24)17-11-13(9-10-16(17)19)18(22)20-14-7-6-8-15(12-14)25-3/h6-12H,4-5H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1114 kcal/mol

Physical Properties
Molecular Weight: 412.962 g/mol	logS: -5.67854	SlogP: 4.3447	Reactive groups: 0

Topological Properties
Globularity: 0.0344719	Sterimol/B1: 2.30186	Sterimol/B2: 4.387	Sterimol/B3: 5.6818
Sterimol/B4: 6.39077	Sterimol/L: 17.4964

Surface and Volume Properties
Accessible surface: 635.837	Positive charged surface: 328.417	Negative charged surface: 307.42	Volume: 364.125
Hydrophobic surface: 467.915	Hydrophilic surface: 167.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.